(1S,5R)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 643421
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(ccn3)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1nccn1C
• InChI: InChI=1S/C18H23N5O/c1-21-9-8-20-17(21)13-22-10-14-5-6-16(12-22)23(18(14)24)11-15-4-2-3-7-19-15/h2-4,7-9,14,16H,5-6,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: XQOYSEWBMOMKPR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(1-methylimidazol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5331766
• LogD (pH = 7.4): 0.38504252
• Log P: 0.4389574
• 摩尔折射率: 91.2574 cm^3
• 极化性: 35.44683 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.59
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4